Browsing Theses - Department of Physics by Keywords "density functional theory"
Now showing items 1-7 of 7
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Adsorption and dissociation of hydrogen molecule on carbon nanotubes
(Bilkent University, 2004)Earlier, it has been suggested that carbon nanotubes can provide high storage capacity and other physical properties suitable for the fuel cell technologies. In this thesis we have investigated adsorption, desorption and ... -
Boron nitride and graphene 2D nanostructures from first-principles
(Bilkent University, 2010)In this thesis, the structures as well as mechanical and electronic properties of various boron nitride (BN) and graphene based two dimensional (2D) nano-structures are investigated in detail from rst-principle calculations ... -
Magnetism of transition metal nanowires
(Bilkent University, 2008)In this thesis we investigated structural, electronic and magnetic properties of 3d (light) transition metal (TM) atomic chains and Cr nanowires using firstprinciples pseudopotential plane wave calculations. Infinite ... -
Silicon and carbon based nanowires
(Bilkent University, 2004)Nanowires have been an active field of study since last decade. The reduced dimensionality end size allowing electrons can propagate only in one direction has led to quantization which are rather different from the bulk ... -
Spintronic properties of carbon and silicon based nanostructures
(Bilkent University, 2007)In this thesis, nanostructures which may display novel spintronic behaviors are revealed and their properties are investigated by using first-principles methods. We have concentrated on three different systems, namely ... -
A study of adsorption of single atoms on carbon nanotubes
(Bilkent University, 2003)The adsorption of individual atoms on the semiconducting and metallic singlewall carbon nanotubes (SWNT) have been investigated by using first-principles pseudopotential plane wave method within Density Functional Theory. ... -
Titanium dioxide nanostructures for photocatalytic and photovoltaic applications
(Bilkent University, 2008)In this thesis, TiO2 nanostructures and their photocatalytic and photovoltaic ap- plications have been investigated by using the ¯rst-principles calculations based on density functional theory. We have concentrated on ...